sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid

C18H29NaO9S — CID 174919996

IUPACsodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
SMILESCC=CC(=O)OCC(CCC)(COC(=O)C=CC)C(=O)O.[CH2-]CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C15H22O6.C3H7O3S.Na/c1-4-7-12(16)20-10-15(9-6-3,14(18)19)11-21-13(17)8-5-2;1-2-3-7(4,5)6;/h4-5,7-8H,6,9-11H2,1-3H3,(H,18,19);1-3H2,(H,4,5,6);/q;-1;+1
InChIKeyKNIXEWSPLQFZEW-UHFFFAOYSA-N
MW444.48 g/mol
LogP-0.80
Rot. Bonds11

About sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid

sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid (PubChem CID 174919996) has the molecular formula C18H29NaO9S and a molecular weight of 444.48 g/mol. Its IUPAC name is sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
PubChem CID174919996
Molecular FormulaC18H29NaO9S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Namesodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
SMILESCC=CC(=O)OCC(CCC)(COC(=O)C=CC)C(=O)O.[CH2-]CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C15H22O6.C3H7O3S.Na/c1-4-7-12(16)20-10-15(9-6-3,14(18)19)11-21-13(17)8-5-2;1-2-3-7(4,5)6;/h4-5,7-8H,6,9-11H2,1-3H3,(H,18,19);1-3H2,(H,4,5,6);/q;-1;+1
InChIKeyKNIXEWSPLQFZEW-UHFFFAOYSA-N
XLogP-0.80
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
CID 174802827
sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
CID 174919457
potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid
CID 174802981
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
propane;propyl but-2-enoate;zirconium(4+)
CID 173037079
magnesium;2-[2-(but-2-enoyloxymethyl)butanoyloxy]ethanesulfonic acid;hydride
CID 174803370
3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
CID 174802719
sodium;dodecane;propane-1-sulfonic acid
CID 175857379
3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
CID 57005863
2-(hydroperoxymethyl)-2-propylpentanoic acid
CID 89126007

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid?
The IUPAC name of sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid (CID 174919996) is sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid.
What is the SMILES notation for sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid?
The canonical SMILES for sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid is CC=CC(=O)OCC(CCC)(COC(=O)C=CC)C(=O)O.[CH2-]CCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid?
The InChIKey is KNIXEWSPLQFZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6.C3H7O3S.Na/c1-4-7-12(16)20-10-15(9-6-3,14(18)19)11-21-13(17)8-5-2;1-2-3-7(4,5)6;/h4-5,7-8H,6,9-11H2,1-3H3,(H,18,19);1-3H2,(H,4,5,6);/q;-1;+1.
What are the key properties of sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid?
sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid has a molecular weight of 444.48 g/mol, XLogP of -0.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid is sourced from PubChem (CID 174919996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).